2-(morpholin-4-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 724400
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(csc1CCC)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCCc1scc(n1)CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O2S/c1-2-4-16-21-15(13-25-16)12-20-18(23)17(14-5-3-6-19-11-14)22-7-9-24-10-8-22/h3,5-6,11,13,17H,2,4,7-10,12H2,1H3,(H,20,23)
• InChIKey: ILOQPNABARUDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)acetamide
• 别名: 2-(4-morpholinyl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.078989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.251148
• LogD (pH = 7.4): 1.3171446
• Log P: 1.3180498
• 摩尔折射率: 97.0345 cm^3
• 极化性: 37.842766 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.16
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7